GENERAL INFO

Title: 000130953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 F 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1541.46749777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -2.8272 2.0046 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0041 -143.8605 -144.0751 -8.7389 9.0906 1.0605

JOB |

Energies

Energy Value Units
SCF Done: -1541.46743065 Eh
Zero-point correction 0.283935 Eh
Thermal correction to Energy 0.306523 Eh
Thermal correction to Enthalpy 0.307467 Eh
Thermal correction to Gibbs Free Energy 0.230746 Eh
Sum of electronic and zero-point Energies -1541.183496 Eh
Sum of electronic and thermal Energies -1541.160908 Eh
Sum of electronic and thermal Enthalpies -1541.159963 Eh
Sum of electronic and thermal Free Energies -1541.236685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 2.4507 2.2555 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0147 -141.2444 -143.4598 12.2371 5.6438 -0.0326

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